ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate

C17H14F6N2O4S — CID 3819126

IUPACethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F6N2O4S/c1-2-29-15(26)24-12-3-5-14(6-4-12)30(27,28)25-13-8-10(16(18,19)20)7-11(9-13)17(21,22)23/h3-9,25H,2H2,1H3,(H,24,26)
InChIKeyRAEABUFLNQPLIT-UHFFFAOYSA-N
MW456.36 g/mol
LogP5.09
Rot. Bonds5

About ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate

ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate (PubChem CID 3819126) has the molecular formula C17H14F6N2O4S and a molecular weight of 456.36 g/mol. Its IUPAC name is ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate
PubChem CID3819126
Molecular FormulaC17H14F6N2O4S
Molecular Weight456.36 g/mol
Exact Mass456.06
IUPAC Nameethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F6N2O4S/c1-2-29-15(26)24-12-3-5-14(6-4-12)30(27,28)25-13-8-10(16(18,19)20)7-11(9-13)17(21,22)23/h3-9,25H,2H2,1H3,(H,24,26)
InChIKeyRAEABUFLNQPLIT-UHFFFAOYSA-N
XLogP5.09
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate (CID 3819126) is ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate is CCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate?
The InChIKey is RAEABUFLNQPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N2O4S/c1-2-29-15(26)24-12-3-5-14(6-4-12)30(27,28)25-13-8-10(16(18,19)20)7-11(9-13)17(21,22)23/h3-9,25H,2H2,1H3,(H,24,26).
What are the key properties of ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate?
ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate has a molecular weight of 456.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 3819126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).